/usr/share/psi4/samples/cbs-xtpl-func/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | #! optimization with method defined via cbs
# NOTE: gradient calcs accessed through an alias to cbs (e.g., sherrill_gold_standard) aren't matching direct calls to cbs
molecule mol {
O
H 1 R
H 1 R 2 A
}
mol.R = 1.0
mol.A = 90.0
set g_convergence gau_verytight
E1 = energy(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g')
E2 = energy(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
compare_values(E1, E2, 5, '[1] Match gold_standard energy') #TEST
G1 = gradient(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g', dertype='energy')
G2 = gradient(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
compare_matrices(G1, G2, 5, '[2] Match gold_standard gradient') #TEST
# Reset mol geometries
mol.R = 1.0
mol.A = 100.0
E = optimize(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g', dertype=0)
compare_values(-76.3707500218, E, 5, '[3a] opt(cbs, sherrill) energy') #TEST
compare_values(0.960940174888, mol.R, 3, '[3b] opt(cbs, sherrill) bond') #TEST
compare_values(103.436972667, mol.A, 2, '[3c] opt(cbs, sherrill) angle') #TEST
# Reset mol geometries
mol.R = 1.0
mol.A = 100.0
E = optimize(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
compare_values(-76.3707500218, E, 5, '[4a] opt(sherrill) energy') #TEST
compare_values(0.960940174888, mol.R, 3, '[4b] opt(sherrill) bond') #TEST
compare_values(103.436972667, mol.A, 2, '[4c] opt(sherrill) angle') #TEST
# Note: with new analytical ccsd(t) gradients, calcs G1 and 3 default #TEST
# to sum-of-analytic. Want to compare with custom_func values that are #TEST
# always findif, so force findif on grad(cbs and opt(cbs counterparts. #TEST
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